Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
108046-33-9 / 1-benzyl-3,4-dihydropyridin-2-one
1-Benzyl-3,4-dihydropyridin-2(1H)-one | DTXSID60544950 | RefChem:227985
Basic Information
CAS
108046-33-9
Multi CAS
No
Molecular Formula
C12H13NO
Molecular Weight
187.240000
Exact Mass
187.099714
SMILES
C1CC(=O)N(C=C1)CC2=CC=CC=C2
InChI
InChI=1S/C12H13NO/c14-12-8-4-5-9-13(12)10-11-6-2-1-3-7-11/h1-3,5-7,9H,4,8,10H2
InChIKey
ZBGARXCEFUYAKU-UHFFFAOYSA-N
Synonyms
1-Benzyl-3,4-dihydropyridin-2(1H)-one
DTXSID60544950
RefChem:227985
DTXCID00495735
1-Benzyl-3,4-dihydro-1H-pyridin-2-one
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
55.37
TPSA
20.31
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
1.6
Consensus LogP
1.99
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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